methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H20N2O6S — CID 3664880

IUPACmethyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
InChIInChI=1S/C25H20N2O6S/c1-4-32-15-9-7-8-14(12-15)19-18-20(28)16-10-5-6-11-17(16)33-21(18)23(29)27(19)25-26-13(2)22(34-25)24(30)31-3/h5-12,19H,4H2,1-3H3
InChIKeyZCAKPDZKFZKOEX-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.49
Rot. Bonds5

About methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3664880) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3664880
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Namemethyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
InChIInChI=1S/C25H20N2O6S/c1-4-32-15-9-7-8-14(12-15)19-18-20(28)16-10-5-6-11-17(16)33-21(18)23(29)27(19)25-26-13(2)22(34-25)24(30)31-3/h5-12,19H,4H2,1-3H3
InChIKeyZCAKPDZKFZKOEX-UHFFFAOYSA-N
XLogP4.49
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3664880) is methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1.
What is the InChIKey of methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZCAKPDZKFZKOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-4-32-15-9-7-8-14(12-15)19-18-20(28)16-10-5-6-11-17(16)33-21(18)23(29)27(19)25-26-13(2)22(34-25)24(30)31-3/h5-12,19H,4H2,1-3H3.
What are the key properties of methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3664880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).